Laminar burning velocity measurements and modeling of benzene

J. T. Farrell, I. P. Androulakis, R. J. Johnston, J. W. Bozzelli

Research output: Contribution to conferencePaperpeer-review


Aromatic species are a major constituent of realistic fuels and their combustion behavior strongly influences overall engine efficiency and emissions. Laminar burning velocity measurements were carried out for four molecules, i.e., benzene, toluene, anisole, and phenol. Molecular structures and vibration frequencies were determined at the B3LYP/6-31G(d,p) and MP2/6-31G(d) levels, with single point calculations for the energy at the B3LYP/6-311++G(2df,p)//B3LYP/6-31G(d,p), and composite methods of CBS-Q, CBS-QB3, and G3(MP2) with B3LYP/6-31G(d,p) and MP2/6-31G(d) optimized geometries. High pressures limit kinetic parameters were obtained from the calculation results using canonical Transition State Theory. The reaction pathways that contributed the most to the laminar burning velocity were identified through a time-integrated elemental flux analysis.

Original languageEnglish (US)
Number of pages1
StatePublished - 2002
Externally publishedYes
Event29th International Symposium on Combustion - Sapporo, Japan
Duration: Jul 21 2002Jul 26 2002


Other29th International Symposium on Combustion

All Science Journal Classification (ASJC) codes

  • Engineering(all)


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